QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Camps on February 8, 2012, 23:01

Title: << build a nanoribbon from crystal >>
Post by: Camps on February 8, 2012, 23:01

Hello all,

I would like to know if it is possible to generate a ribbon form a "generic" crystal structure (from ATK database or imported) inside ATK. I need a ribbon to do transport calculations.

If not, do you know a tool to do that?

Best regard,

Camps

Title: Re: << build a nanoribbon from crystal >>
Post by: Anders Blom on February 8, 2012, 23:31

For 12.2 we're making an entirely new Builder, and it should indeed be possible to make it. Do you have a concrete example on a crystal to use (and perhaps a reference showing that it makes sense as a "ribbon", and how to define it), then I can demonstrate it perhaps.

You can already very easily build e.g. graphene and B-N or another graphene-like structure (i.e. A-B in a hexagonal structure).

Title: Re: << build a nanoribbon from crystal >>
Post by: Camps on February 9, 2012, 12:05

Dear Anders,

Good to hear that for 12.2 it could be possible!

Well, I am working with SnO2. We did a device and some experimental I/V curves. Now I want to make a theoretical study.

Regards,

Camps

Title: Re: << build a nanoribbon from crystal >>
Post by: Anders Blom on February 9, 2012, 12:45

Interesting! Is that cassiterite or romarchite?

Do you have a picture how this forms nanoribbons? I imagine it's not the same hexagonal structure as graphene since the basic structure is tetragonal...?

Title: Re: << build a nanoribbon from crystal >>
Post by: Anders Blom on February 9, 2012, 12:49

Would http://dx.doi.org/10.1021/nl034235v be a relevant similar system that you want to simulate?